含能金属-有机框架（MOFs）作为一种新型功能杂化材料正备受关注。本项目旨在利用原位反应技术设计合成一系列含四氮/七氮阴离子全氮配体含能MOFs材料。综合现代物理测试手段和理论计算方法，系统地研究MOFs材料的晶体结构、电子结构以及物理和化学性能，并建立其构效关系，揭示物理根源。开展此类含能MOFs材料的定向设计与构筑研究，优化出具有高能量、高密度、低感度的含全氮配体MOFs材料，为构筑新型含能MOFs材料提供理论依据和器件原型。此外，金属离子催化下有机腈与叠氮酸钠反应生成全氮阴离子的反应机理也是本项目的关注点，其具有很强的挑战性，特别是控制原位反应过程的反应选择性。此项研究工作有望进一步拓展有机腈在有机合成中的应用。

Energetic metal-organic frameworks (MOFs) , a new type of functional hybrid materials, have drawn extensive attention. This project aims to design and synthesize of a series of energetic MOFs containing tetranitrogen / heptanitrogen anion ligands via an in-situ reaction of nitrile with sodium azide using metal ion as a Lewis acid catalyst. On the base of a combined modern physical experimental and theoretical method, the crystal structure, electronic structure and physical and chemical properties of MOFs obtained were systematically explored, and their structure-activity relationship will be also established to reveal the physical origin. Moreover, the research on the directional design and construction of such energetic MOFs will be further enforced. Based on the above results, The MOFs materials containing polynitrogen ligands with high energy, high density and low sensitivity can be obtained, and we can also afford the theoretical basis and device prototype for building a novel energetic MOFs materials. In addition, the reaction mechanism of organic nitrile with sodium azide using metal ion as a Lewis acid catalyst metal ions to generate polynitrogen anion is also the focus of this project, which is very challenging, especially for controlling the reaction selectivity during the in-situ reaction. This research is expected to further expand the application of organic nitriles in organic synthesis.